N-[3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

C29H28F6N2O5 — CID 44526125

IUPACN-[3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC(Oc3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H27F3N2O3.C2HF3O2/c1-34-23-11-5-19(6-12-23)18-32-15-13-24(14-16-32)35-25-4-2-3-22(17-25)31-26(33)20-7-9-21(10-8-20)27(28,29)30;3-2(4,5)1(6)7/h2-12,17,24H,13-16,18H2,1H3,(H,31,33);(H,6,7)
InChIKeyHMYWWLLWELYMOV-UHFFFAOYSA-N
MW598.54 g/mol
LogP6.64
Rot. Bonds7

About N-[3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

N-[3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44526125) has the molecular formula C29H28F6N2O5 and a molecular weight of 598.54 g/mol. Its IUPAC name is N-[3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID44526125
Molecular FormulaC29H28F6N2O5
Molecular Weight598.54 g/mol
Exact Mass598.19
IUPAC NameN-[3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC(Oc3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H27F3N2O3.C2HF3O2/c1-34-23-11-5-19(6-12-23)18-32-15-13-24(14-16-32)35-25-4-2-3-22(17-25)31-26(33)20-7-9-21(10-8-20)27(28,29)30;3-2(4,5)1(6)7/h2-12,17,24H,13-16,18H2,1H3,(H,31,33);(H,6,7)
InChIKeyHMYWWLLWELYMOV-UHFFFAOYSA-N
XLogP6.64
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.54
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (CID 44526125) is N-[3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is COc1ccc(CN2CCC(Oc3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is HMYWWLLWELYMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O3.C2HF3O2/c1-34-23-11-5-19(6-12-23)18-32-15-13-24(14-16-32)35-25-4-2-3-22(17-25)31-26(33)20-7-9-21(10-8-20)27(28,29)30;3-2(4,5)1(6)7/h2-12,17,24H,13-16,18H2,1H3,(H,31,33);(H,6,7).
What are the key properties of N-[3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
N-[3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 598.54 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).